9-{2-[2-(butan-2-yl)phenoxy]acetyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 386632
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)COc1c(C(CC)C)cccc1)CC2
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N1CCC2(CC1)N(C)CCNC2=O)C
• InChI: InChI=1S/C21H31N3O3/c1-4-16(2)17-7-5-6-8-18(17)27-15-19(25)24-12-9-21(10-13-24)20(26)22-11-14-23(21)3/h5-8,16H,4,9-15H2,1-3H3,(H,22,26)
• InChIKey: DIQIKCYLKQELCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[2-(butan-2-yl)phenoxy]acetyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-{2-[2-(sec-butyl)phenoxy]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(2-sec-butylphenoxy)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.831923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32751617
• LogD (pH = 7.4): 1.5134029
• Log P: 1.6016903
• 摩尔折射率: 105.3386 cm^3
• 极化性: 41.038895 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.66
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5